mirror of https://github.com/QMCPACK/qmcpack.git
173 lines
4.8 KiB
Python
Executable File
173 lines
4.8 KiB
Python
Executable File
#! /usr/bin/env python3
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# import Nexus functions
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from nexus import settings,job,run_project,get_machine
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from nexus import generate_physical_system
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from nexus import generate_pwscf
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from nexus import generate_pw2qmcpack
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from nexus import generate_qmcpack,vmc,loop,linear,dmc
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# Nexus settings
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settings(
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pseudo_dir = './pseudopotentials',
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runs = '',
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results = '',
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status_only = 0,
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generate_only = 0,
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sleep = 3,
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machine = 'vesta',
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account = 'QMCPACK-Training'
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)
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# allow max of one job at a time (lab only)
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vesta = get_machine('vesta')
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vesta.queue_size = 1
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# locations of pwscf, pw2qmcpack and qmcpack executables
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pwscf = '/soft/applications/qmcpack/Binaries/pw.x'
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pw2qmcpack = '/soft/applications/qmcpack/Binaries/pw2qmcpack.x'
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qmcpack = '/soft/applications/qmcpack/Binaries/qmcpack'
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# run directory and pseudopotentials
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directory = 'graphene' # directory to perform runs
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dft_pps = ['C.BFD.upf'] # pwscf pseudopotentials
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qmc_pps = ['C.BFD.xml'] # qmcpack pseudopotentials
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# job details
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dft_job = job(nodes=4,minutes=10,queue="qmcpack",app=pwscf)
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p2q_job = job(cores=1,minutes=10,queue="qmcpack",app=pw2qmcpack)
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qmc_job = job(nodes=32,minutes=10,threads=16,queue="qmcpack",app=qmcpack)
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# create 2 atom sheet of graphene
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graphene = generate_physical_system(
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axes = [[9.30501148, 0.00000000, 0.0000000],
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[-4.6525058, 8.05837632, 0.0000000],
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[0.00000000, 0.00000000, 15.0000000]],
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elem = ['C','C','C','C','C','C','C','C'],
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pos = [[ 0.00000000, 0.00000000, 7.50000000],
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[ 2.32625287, 1.34306272, 7.50000000],
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[ 4.65250574, 0.00000000, 7.50000000],
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[ 6.97875861, 1.34306272, 7.50000000],
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[-2.32625290, 4.02918816, 7.50000000],
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[-0.00000003, 5.37225088, 7.50000000],
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[ 2.32625284, 4.02918816, 7.50000000],
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[ 4.65250571, 5.37225088, 7.50000000]],
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units = 'B',
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kgrid = (1,1,1),
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kshift = (0,0,0),
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net_charge= 0,
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net_spin = 0,
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C = 4
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)
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sims = []
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# scf run to generate converged charge density
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scf = generate_pwscf(
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identifier = 'scf',
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path = directory+'/scf',
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job = dft_job,
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input_type = 'scf',
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system = graphene,
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pseudos = dft_pps,
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input_dft = 'lda',
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ecut = 200,
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conv_thr = 1e-8,
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mixing_beta = .7,
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nosym = False,
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wf_collect = False,
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kgrid = (4,4,1),
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kshift = (0,0,0)
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)
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sims.append(scf)
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# nscf run to generate orbitals
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nscf = generate_pwscf(
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identifier = 'nscf',
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path = directory+'/nscf',
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job = dft_job,
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input_type = 'nscf',
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system = graphene,
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pseudos = dft_pps,
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input_dft = 'lda',
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ecut = 200,
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conv_thr = 1e-8,
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mixing_beta = .7,
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tprnfor = False,
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tstress = False,
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nosym = True,
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wf_collect = True,
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dependencies = (scf,'charge_density')
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)
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sims.append(nscf)
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# conversion step to create h5 file with orbitals
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p2q = generate_pw2qmcpack(
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identifier = 'p2q',
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path = directory+'/nscf',
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job = p2q_job,
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write_psir = False,
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dependencies = (nscf,'orbitals')
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)
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sims.append(p2q)
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# optimization inputs
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linopt1 = linear(
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energy = 0.0,
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unreweightedvariance = 1.0,
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reweightedvariance = 0.0,
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timestep = 0.4,
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samples = 16384,
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warmupsteps = 40,
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blocks = 32,
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steps = 16,
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substeps = 1,
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nonlocalpp = False,
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usebuffer = False,
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walkers = 1,
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minwalkers = 0.5,
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maxweight = 1e9,
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usedrift = True,
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minmethod = 'quartic',
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beta = 0.0,
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exp0 = -16,
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bigchange = 15.0,
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alloweddifference = 1e-4,
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stepsize = 0.2,
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stabilizerscale = 1.0,
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nstabilizers = 3
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)
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linopt2 = linopt1.copy()
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linopt2.samples = 32768
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linopt2.nonlocalpp = True
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linopt2.usebuffer = True
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linopt2.unreweightedvariance = 0.2
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linopt2.energy = 0.8
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# optimization run
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opt = generate_qmcpack(
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driver = 'legacy',
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identifier = 'opt',
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path = directory+'/opt',
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job = qmc_job,
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input_type = 'basic',
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system = graphene,
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bconds = 'ppn',
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pseudos = qmc_pps,
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jastrows = [('J1','bspline',8),
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('J2','bspline',8,'coeff',[8*[0],8*[0]])],
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calculations = [loop(max=4,qmc=linopt1),
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loop(max=4,qmc=linopt2)],
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dependencies = (p2q,'orbitals')
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)
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sims.append(opt)
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run_project(sims)
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